2-(2-{1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 342845
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)Cc2c(ccc(c2)C)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C20H26N4O2/c1-14-5-6-15(2)17(10-14)11-19(26)23-8-3-4-16(12-23)20-22-7-9-24(20)13-18(21)25/h5-7,9-10,16H,3-4,8,11-13H2,1-2H3,(H2,21,25)
• InChIKey: DKBMCZSEKQKYRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(2,5-dimethylphenyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.721641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97368467
• LogD (pH = 7.4): 1.5785408
• Log P: 1.6031675
• 摩尔折射率: 100.9048 cm^3
• 极化性: 38.525352 Å^3
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 5